<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
ACE and NH2 caps are present in the gromacs-4.5.5 distribution for
CHARMM27;<br>
To make others, you can compare the existing GMX/charmm27 topology
to the original CHARMM topology files and proceed by analogy (+read
manuals!)<br>
Krzysztof<br>
<br>
On 2/16/12 5:03 AM, Vasileios Tatsis wrote:
<blockquote
cite="mid:1329390217.28428.YahooMailNeo@web171204.mail.ir2.yahoo.com"
type="cite">
<meta http-equiv="Context-Type" content="text/html; charset=utf-8">
<div>
<div>Dear Gromacs users,</div>
<div><br>
</div>
<div>I would like to use the ACE and NME (or NAC) caps for the
NH and CO termini of a peptide, but unfortunately in charmm27
ff these groups do not exist. Although, in the file
aminoacids.hdb there is the notation ACE.</div>
<div><br>
</div>
<div>Also, in gromos43a1 and gromos53a6 ffs only the parameters
for the group NH2 are found. <br>
</div>
<div><br>
</div>
<div>It would be very helpful if I could find the parameters of
ACE and NME caps for the charmm27 force field and the
parameters of NME for gromos43a1 and gromos53a6, in order to
integrate them in the parameter files of Gromacs.</div>
<div><br>
</div>
<div><br>
</div>
<div>Thanks in advance<br>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Krzysztof Kuczera
Professor
Departments of Chemistry and Molecular Biosciences
The University of Kansas
2010 Malott Hall
Lawrence, KS 66045
Tel: 785-864-5060 Fax: 785-864-5396 email: <a class="moz-txt-link-abbreviated" href="mailto:kkuczera@ku.edu">kkuczera@ku.edu</a>
<a class="moz-txt-link-freetext" href="http://oolung.chem.ku.edu/~kuczera/home.html">http://oolung.chem.ku.edu/~kuczera/home.html</a>
</pre>
</body>
</html>